Michael Hjortness¹, Laura Riccardi², Akarawin Hongdusit¹, Alex Ruppe¹, Mengxia Zhao³, Edward Y. Kim¹, Peter H. Zwart⁴, Banumathi Sankaran⁴, Haribabu Arthanari⁵, Marcelo Sousa⁶, Marco De Vivo² and Jerome M. Fox¹, (1)Department of Chemical and Biological Engineering, University of Colorado, Boulder, Boulder, CO, (2)Laboratory of Molecular Modeling and Drug Discovery, Istituto Italiano di Tecnologia, Genova, Italy, (3)Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, (4)Molecular Biophysics and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA, (5)Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, (6)Department of Biochemistry, University of Colorado, Boulder, Boulder, CO